3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid

C11H13NO3 — CID 66774102

IUPAC3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1ccc(C=C(C)C(=O)O)c(N)c1
InChIInChI=1S/C11H13NO3/c1-7(11(13)14)5-8-3-4-9(15-2)6-10(8)12/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyGTYUGTICUUSMSO-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.77
Rot. Bonds3

About 3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid

3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 66774102) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid
PubChem CID66774102
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1ccc(C=C(C)C(=O)O)c(N)c1
InChIInChI=1S/C11H13NO3/c1-7(11(13)14)5-8-3-4-9(15-2)6-10(8)12/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyGTYUGTICUUSMSO-UHFFFAOYSA-N
XLogP1.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid (CID 66774102) is 3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid is COc1ccc(C=C(C)C(=O)O)c(N)c1.
What is the InChIKey of 3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is GTYUGTICUUSMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(11(13)14)5-8-3-4-9(15-2)6-10(8)12/h3-6H,12H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid?
3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 66774102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).